Information card for entry 4031827

Structure parameters

• Formula: C42 H45 N15 O3
• Calculated formula: C42 H45 N15 O3
• SMILES: c1(c(c(c(c(c1CC)COc1ccc(cc1)c1nc(nc(n1)N)N)CC)COc1ccc(cc1)c1nc(nc(n1)N)N)CC)COc1ccc(cc1)c1nc(nc(n1)N)N
• Title of publication: Engineering Hydrogen-Bonded Hexagonal Networks Built from Flexible 1,3,5-Trisubstituted Derivatives of Benzene.
• Authors of publication: Helzy, Fatima; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3076 - 3086
• a: 29.665 ± 0.006 Å
• b: 9.049 ± 0.002 Å
• c: 31.666 ± 0.006 Å
• α: 90°
• β: 99.09 ± 0.006°
• γ: 90°
• Cell volume: 8394 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No